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CBP/p300-IN-19

E3L060730
Internal ID: BDB060730
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793 Dock with Q92794 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB060730/BDB060730.sdf
Basic Properties
Compound ID
E3L060730
Internal ID
BDB060730
Molecular formula
C30H27N3O3
Molecular weight
477.564000
Exact mass
477.205242
XLogP
6.7090
TPSA
73.3200
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 1400.00000000 nM
5 activity record(s) imported
InChIKey
QLCHGDXZIUOABP-UHFFFAOYSA-N
SMILES
c1cc(-c2ccc(-c3ncc(OCC4CCNCC4)nc3-c3ccc(-c4ccoc4)cc3)cc2)co1
Aliases
BDBM50567476 (preferred) CBP/p300-IN-19 (source_name) BDBM50567476 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50567476 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50567476 medium
; target=CREB-binding protein
Q92794 KAT6A;MOZ;MYST3;RUNXBP2;ZNF220
Histone acetyltransferase KAT6A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50567476 medium
; target=Histone acetyltransferase KAT6A
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50567476 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50567476 Open - 10.7270/Q2MP578G PMID: 35512565
PubChem CID156475149 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(-c2ccc(-c3ncc(OCC4CCNCC4)nc3-c3ccc(-c4ccoc4)cc3)cc2)co1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060730/BDB060730.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060730/BDB060730.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060730/BDB060730.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060730/BDB060730.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060730/BDB060730.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50567476 IC50 2200 nM Low DOI: 10.7270/Q2MP578G
PMID: 35512565 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50567476 IC50 >100000 nM Low DOI: 10.7270/Q2MP578G
PMID: 35512565 		1
Histone acetyltransferase KAT6A
Q92794
E3 ligase component 		BindingDB:BDBM50567476 IC50 >100000 nM Low DOI: 10.7270/Q2MP578G
PMID: 35512565 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50567476 IC50 1400 nM Low DOI: 10.7270/Q2MP578G
PMID: 35512565 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50567476 IC50 7200 nM Low DOI: 10.7270/Q2MP578G
PMID: 35512565 		1